CID 56843743

72845-87-5

Structural Information

Molecular Formula
C30H28N2O13S4
SMILES
CN(CCS(=O)(=O)O)C1=CC2=C(C=C1)C3(C4C=CC(=NC5=CC(=CC=C5)S(=O)(=O)CCOS(=O)(=O)O)C=C4O2)C6=CC=CC=C6S(=O)(=O)O3
InChI
InChI=1S/C30H28N2O13S4/c1-32(13-15-47(35,36)37)22-10-12-25-28(19-22)44-27-18-21(9-11-24(27)30(25)26-7-2-3-8-29(26)48(38,39)45-30)31-20-5-4-6-23(17-20)46(33,34)16-14-43-49(40,41)42/h2-12,17-19,24H,13-16H2,1H3,(H,35,36,37)(H,40,41,42)
InChIKey
PYDULDLKVBGEBR-UHFFFAOYSA-N
Compound name
2-[[1,1-dioxo-6'-[3-(2-sulfooxyethylsulfonyl)phenyl]iminospiro[2,1lambda6-benzoxathiole-3,9'-8aH-xanthene]-3'-yl]-methylamino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.0474 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.05468 229.7
[M+Na]+ 775.03662 241.8
[M-H]- 751.04012 233.6
[M+NH4]+ 770.08122 236.2
[M+K]+ 791.01056 232.0
[M+H-H2O]+ 735.04466 249.5
[M+HCOO]- 797.04560 238.1
[M+CH3COO]- 811.06125 273.9
[M+Na-2H]- 773.02207 247.9
[M]+ 752.04685 262.6
[M]- 752.04795 262.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.